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CHEMDIV-ZINC05085021

 MMsINC code: MMs00988715
Type: Neutral
Formula: C18H22N2O3S
SMILES:   s1c2n(CC(=O)NCCC=3CCCCC=3)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C18H22N2O3S/c1-23-18(22)15-11-14-8-10-24-17(14)20(15)12-16(21)19-9-7-13-5-3-2-4-6-13/h5,8,10-11H,2-4,6-7,9,12H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=59.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.66161  SlogP: 3.7625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623269  Sterimol/B1: 2.06779  Sterimol/B2: 3.50584  Sterimol/B3: 3.75111
  Sterimol/B4: 10.0448  Sterimol/L: 16.8953 
 
 Surface and Volume Properties
  Accessible surface: 626.498  Positive charged surface: 412.298  Negative charged surface: 208.815  Volume: 330.75
  Hydrophobic surface: 538.081  Hydrophilic surface: 88.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.